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1-Butyl-3-[(3,5-dimethylphenyl)sulfonyl]-6-fluoro-7-(4-methyl-1-piperidinyl)-4(1H)-quinolinone
CCCCn1cc(c(=O)c2c1cc(c(c2)F)N3CCC(CC3)C)S(=O)(=O)c4cc(cc(c4)C)C
InChI=1S/C27H33FN2O3S/c1-5-6-9-30-17-26(34(32,33)21-13-19(3)12-20(4)14-21)27(31)22-15-23(28)25(16-24(22)30)29-10-7-18(2)8-11-29/h12-18H,5-11H2,1-4H3
UBCURZXDCYVKFM-UHFFFAOYSA-N
CSID:20356674, http://www.chemspider.com/Chemical-Structure.20356674.html (accessed 05:55, Jul 15, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.17 (Adapted Stein & Brown method) Melting Pt (deg C): 257.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-013 (Modified Grain method) Subcooled liquid VP: 9.28E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0008534 log Kow used: 7.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.003E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.05 (KowWin est) Log Kaw used: -11.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4791 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3378 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6958 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3936 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8392 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.24E-008 Pa (9.28E-011 mm Hg) Log Koa (Koawin est ): 18.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 242 Octanol/air (Koa) model: 2.88E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.2306 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.708 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.721E+005 Log Koc: 5.674 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.899 (BCF = 7928) log Kow used: 7.05 (estimated) Volatilization from Water: Henry LC: 2.34E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.508E+009 hours (2.295E+008 days) Half-Life from Model Lake : 6.009E+010 hours (2.504E+009 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00196 0.984 1000 Water 0.733 4.32e+003 1000 Soil 47.6 8.64e+003 1000 Sediment 51.7 3.89e+004 0 Persistence Time: 1.25e+004 hr
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